Abstract.
We perform ab initio calculations using a pseudo-potential plane-wave method based on density functional theory, within the local density approximation and generalized gradient approximation, in order to determine and predict the pressure dependence of structural and elastic properties of spinel compounds: MgAl2O4, MgGa2O4 and MgIn2O4. The results are in agreement with the available experimental data and other theoretical calculations.
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Bouhemadou, A., Khenata, R. & Zerarga, F. Ab initio study of the structural and elastic properties of spinels MgX2O4(X = Al, Ga, In) under pressure. Eur. Phys. J. B 56, 1–5 (2007). https://doi.org/10.1140/epjb/e2007-00003-1
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DOI: https://doi.org/10.1140/epjb/e2007-00003-1